4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide

C17H15N5O3 — CID 39035457

IUPAC4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nncn3C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O3/c1-11-6-7-13(9-15(11)22(24)25)17(23)19-14-5-3-4-12(8-14)16-20-18-10-21(16)2/h3-10H,1-2H3,(H,19,23)
InChIKeyAHFBTMVITVPXSZ-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.95
Rot. Bonds4

About 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide

4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide (PubChem CID 39035457) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
PubChem CID39035457
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(-c3nncn3C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O3/c1-11-6-7-13(9-15(11)22(24)25)17(23)19-14-5-3-4-12(8-14)16-20-18-10-21(16)2/h3-10H,1-2H3,(H,19,23)
InChIKeyAHFBTMVITVPXSZ-UHFFFAOYSA-N
XLogP2.95
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
4-ethoxy-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39032770
3,5-dimethoxy-4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39263384
4-(methylsulfonylmethyl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 39034668
N-[3-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]-4-methyl-3-nitrobenzamide
CID 5154094
3-methyl-4-nitro-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532180
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
CID 7593622
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 38314118
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide (CID 39035457) is 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cccc(-c3nncn3C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide?
The InChIKey is AHFBTMVITVPXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-11-6-7-13(9-15(11)22(24)25)17(23)19-14-5-3-4-12(8-14)16-20-18-10-21(16)2/h3-10H,1-2H3,(H,19,23).
What are the key properties of 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide?
4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide has a molecular weight of 337.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 39035457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).